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运用密度泛函理论,研究了H2分子在Yn(n=1-12)团簇表面的吸附.结果表明:一般情况下,两个H原子倾向于对称地吸附于三个Y原子的面位中央,H-H键断裂,为典型的解离性吸附.多数情况下,H2吸附并未使主团簇基态结构发生明显改变.YnH2体系表现出了较大的的吸附能,且吸附能值随尺寸增加而增大.分裂能和能量二阶差分均随尺寸变化表现出了奇偶振荡效应.Y6H2不仅稳定性最好,而且具有很好的吸附强度,吸附能为3.012eV.
The density functional theory (HFT) was used to study the adsorption of H2 molecules on the surface of Yn (n = 1-12) clusters. The results show that two H atoms tend to adsorb symmetrically to the center of the three Y atoms , HH bond is a typical dissociative adsorption.In most cases, H2 adsorption did not change the ground-state structure of the host cluster significantly.YnH2 system showed a larger adsorption energy and the adsorption energy value increased with the increase of size While the second order difference of the splitting energy and the energy both showed the odd-even oscillation effect with the size change.Y6H2 not only has the best stability but also has a good adsorption strength and the adsorption energy is 3.012eV.